4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

C27H36FN3O4S — CID 87596293

IUPAC4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NC(C(C)C)C(=O)N3Cc2ccccc2F)c(C)c1C
InChIInChI=1S/C27H36FN3O4S/c1-17(2)24-26(32)31(16-21-9-7-8-10-22(21)28)27(29-24)11-13-30(14-12-27)36(33,34)25-18(3)15-23(35-6)19(4)20(25)5/h7-10,15,17,24,29H,11-14,16H2,1-6H3
InChIKeySUOLMJBNCSJRKY-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.90
Rot. Bonds6

About 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 87596293) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID87596293
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC Name4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NC(C(C)C)C(=O)N3Cc2ccccc2F)c(C)c1C
InChIInChI=1S/C27H36FN3O4S/c1-17(2)24-26(32)31(16-21-9-7-8-10-22(21)28)27(29-24)11-13-30(14-12-27)36(33,34)25-18(3)15-23(35-6)19(4)20(25)5/h7-10,15,17,24,29H,11-14,16H2,1-6H3
InChIKeySUOLMJBNCSJRKY-UHFFFAOYSA-N
XLogP3.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (CID 87596293) is 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is COc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NC(C(C)C)C(=O)N3Cc2ccccc2F)c(C)c1C.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is SUOLMJBNCSJRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-17(2)24-26(32)31(16-21-9-7-8-10-22(21)28)27(29-24)11-13-30(14-12-27)36(33,34)25-18(3)15-23(35-6)19(4)20(25)5/h7-10,15,17,24,29H,11-14,16H2,1-6H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 517.67 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-8-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 87596293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).